propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

C16H22N2O3 — CID 166757759

IUPACpropan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc2n1CCC/C(=C/N(C)C)C2=O
InChIInChI=1S/C16H22N2O3/c1-11(2)21-16(20)14-8-7-13-15(19)12(10-17(3)4)6-5-9-18(13)14/h7-8,10-11H,5-6,9H2,1-4H3/b12-10-
InChIKeyNFEMZCZDJBZHIU-BENRWUELSA-N
MW290.36 g/mol
LogP2.48
Rot. Bonds3

About propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 166757759) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID166757759
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namepropan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc2n1CCC/C(=C/N(C)C)C2=O
InChIInChI=1S/C16H22N2O3/c1-11(2)21-16(20)14-8-7-13-15(19)12(10-17(3)4)6-5-9-18(13)14/h7-8,10-11H,5-6,9H2,1-4H3/b12-10-
InChIKeyNFEMZCZDJBZHIU-BENRWUELSA-N
XLogP2.48
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (CID 166757759) is propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is CC(C)OC(=O)c1ccc2n1CCC/C(=C/N(C)C)C2=O.
What is the InChIKey of propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is NFEMZCZDJBZHIU-BENRWUELSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)21-16(20)14-8-7-13-15(19)12(10-17(3)4)6-5-9-18(13)14/h7-8,10-11H,5-6,9H2,1-4H3/b12-10-.
What are the key properties of propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (8Z)-8-(dimethylaminomethylidene)-9-oxo-6,7-dihydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 166757759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).